REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p34_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNSX XXTNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 D N 1.233 121.626 120.400 -0.012 0.000 2.362 2 D HA 0.412 5.041 4.640 -0.019 0.000 0.238 2 D C 0.277 176.583 176.300 0.011 0.000 1.212 2 D CA 0.957 54.946 54.000 -0.019 0.000 0.902 2 D CB 0.588 41.341 40.800 -0.078 0.000 1.180 2 D HN 0.414 nan 8.370 nan 0.000 0.445 3 T N 1.567 116.138 114.554 0.028 0.000 2.794 3 T HA 0.480 4.818 4.350 -0.019 0.000 0.280 3 T C -0.066 174.660 174.700 0.044 0.000 0.987 3 T CA -0.606 61.532 62.100 0.065 0.000 0.993 3 T CB 0.697 69.617 68.868 0.087 0.000 0.939 3 T HN 0.102 nan 8.240 nan 0.000 0.449 4 I N 3.695 124.307 120.570 0.070 0.000 2.447 4 I HA 0.401 4.560 4.170 -0.019 0.000 0.287 4 I C -0.402 175.799 176.117 0.141 0.000 1.023 4 I CA -0.863 60.451 61.300 0.024 0.000 1.083 4 I CB 1.722 39.536 38.000 -0.309 0.000 1.245 4 I HN 0.315 nan 8.210 nan 0.000 0.434 5 V N 5.326 125.305 119.914 0.107 0.000 2.435 5 V HA 0.870 4.979 4.120 -0.019 0.000 0.290 5 V C 0.206 176.374 176.094 0.123 0.000 1.030 5 V CA -0.354 62.027 62.300 0.136 0.000 0.881 5 V CB 1.670 33.558 31.823 0.108 0.000 0.983 5 V HN 0.924 nan 8.190 nan 0.000 0.445 6 A N 4.254 127.183 122.820 0.182 0.000 2.572 6 A HA 0.845 5.154 4.320 -0.019 0.000 0.295 6 A C -1.372 176.353 177.584 0.235 0.000 1.072 6 A CA -0.530 51.615 52.037 0.179 0.000 0.691 6 A CB 2.081 21.169 19.000 0.146 0.000 1.291 6 A HN 0.561 nan 8.150 nan 0.000 0.404 7 V N 2.454 122.545 119.914 0.294 0.000 2.347 7 V HA 0.405 4.514 4.120 -0.019 0.000 0.280 7 V C -0.014 176.195 176.094 0.191 0.000 1.021 7 V CA -0.296 62.164 62.300 0.267 0.000 0.847 7 V CB 1.115 33.145 31.823 0.345 0.000 0.990 7 V HN 0.969 nan 8.190 nan 0.000 0.444 8 E N 5.381 125.648 120.200 0.111 0.000 2.191 8 E HA 0.624 4.963 4.350 -0.019 0.000 0.278 8 E C -1.441 175.111 176.600 -0.080 0.000 0.972 8 E CA -0.952 55.473 56.400 0.043 0.000 0.804 8 E CB 1.804 31.545 29.700 0.068 0.000 1.110 8 E HN 0.350 nan 8.360 nan 0.000 0.394 9 L N 3.365 124.493 121.223 -0.158 0.000 2.321 9 L HA 0.255 4.584 4.340 -0.019 0.000 0.272 9 L C -0.687 176.165 176.870 -0.029 0.000 1.050 9 L CA -0.286 54.312 54.840 -0.403 0.000 0.893 9 L CB 0.743 42.408 42.059 -0.656 0.000 1.272 9 L HN 0.616 nan 8.230 nan 0.000 0.435 10 D N 0.798 121.178 120.400 -0.034 0.000 2.373 10 D HA 0.197 4.826 4.640 -0.019 0.000 0.227 10 D C 1.151 177.523 176.300 0.120 0.000 1.091 10 D CA -0.065 53.897 54.000 -0.063 0.000 0.840 10 D CB 1.478 42.008 40.800 -0.451 0.000 1.060 10 D HN 0.572 nan 8.370 nan 0.000 0.502 11 T N 1.104 115.816 114.554 0.264 0.000 3.054 11 T HA 0.017 4.356 4.350 -0.019 0.000 0.259 11 T C 0.627 175.530 174.700 0.337 0.000 1.092 11 T CA 0.269 62.548 62.100 0.299 0.000 1.121 11 T CB -0.106 68.933 68.868 0.285 0.000 0.912 11 T HN 0.360 nan 8.240 nan 0.000 0.489 12 Y N 2.798 123.168 120.300 0.118 0.000 2.338 12 Y HA 0.489 5.028 4.550 -0.019 0.000 0.328 12 Y C -3.071 172.842 175.900 0.022 0.000 0.965 12 Y CA -3.254 54.831 58.100 -0.025 0.000 1.208 12 Y CB 1.856 40.303 38.460 -0.022 0.000 1.132 12 Y HN -0.051 nan 8.280 nan 0.000 0.469 13 P HA 0.144 nan 4.420 nan 0.000 0.269 13 P C -1.237 175.853 177.300 -0.350 0.000 1.252 13 P CA 0.217 63.155 63.100 -0.270 0.000 0.780 13 P CB 0.279 31.808 31.700 -0.287 0.000 0.829 14 N N 1.209 119.876 118.700 -0.055 0.000 3.234 14 N HA 0.057 4.786 4.740 -0.019 0.000 0.272 14 N C 1.204 176.691 175.510 -0.038 0.000 1.254 14 N CA -0.212 52.852 53.050 0.024 0.000 1.087 14 N CB 0.039 38.603 38.487 0.129 0.000 1.356 14 N HN 0.338 nan 8.380 nan 0.000 0.511 15 T N -2.819 111.680 114.554 -0.092 0.000 2.946 15 T HA -0.162 4.177 4.350 -0.019 0.000 0.271 15 T C 0.968 175.630 174.700 -0.063 0.000 1.104 15 T CA 1.030 63.069 62.100 -0.102 0.000 1.114 15 T CB 0.025 68.824 68.868 -0.115 0.000 0.867 15 T HN 0.239 nan 8.240 nan 0.000 0.513 16 D N 1.613 121.993 120.400 -0.032 0.000 2.363 16 D HA 0.099 4.727 4.640 -0.019 0.000 0.220 16 D C 1.359 177.645 176.300 -0.024 0.000 0.994 16 D CA 0.633 54.620 54.000 -0.021 0.000 0.890 16 D CB 0.054 40.852 40.800 -0.003 0.000 0.906 16 D HN 0.737 nan 8.370 nan 0.000 0.530 17 I N -4.157 116.397 120.570 -0.027 0.000 3.424 17 I HA 0.483 4.642 4.170 -0.019 0.000 0.339 17 I C 0.991 177.073 176.117 -0.058 0.000 1.549 17 I CA -0.499 60.780 61.300 -0.035 0.000 1.049 17 I CB 0.763 38.751 38.000 -0.020 0.000 1.439 17 I HN -0.103 nan 8.210 nan 0.000 0.500 18 G N 0.397 109.152 108.800 -0.076 0.000 2.179 18 G HA2 -0.254 3.695 3.960 -0.019 0.000 0.260 18 G HA3 -0.254 3.695 3.960 -0.019 0.000 0.260 18 G C -0.113 174.694 174.900 -0.155 0.000 0.977 18 G CA 0.210 45.248 45.100 -0.104 0.000 0.641 18 G HN 0.515 nan 8.290 nan 0.000 0.533 19 D N 2.154 122.461 120.400 -0.155 0.000 2.423 19 D HA 0.377 5.006 4.640 -0.019 0.000 0.238 19 D C -1.156 174.909 176.300 -0.392 0.000 1.142 19 D CA -0.606 53.220 54.000 -0.290 0.000 0.884 19 D CB 0.934 41.649 40.800 -0.141 0.000 1.199 19 D HN 0.265 nan 8.370 nan 0.000 0.438 20 P HA 0.014 nan 4.420 nan 0.000 0.274 20 P C 0.160 177.048 177.300 -0.686 0.000 1.260 20 P CA -0.234 62.434 63.100 -0.720 0.000 0.793 20 P CB 0.418 31.435 31.700 -1.139 0.000 1.048 21 S N -1.413 113.889 115.700 -0.663 0.000 2.743 21 S HA 0.137 4.596 4.470 -0.019 0.000 0.230 21 S C 0.084 174.566 174.600 -0.196 0.000 0.950 21 S CA -0.298 57.703 58.200 -0.332 0.000 0.976 21 S CB -1.392 61.707 63.200 -0.169 0.000 0.779 21 S HN 0.456 nan 8.310 nan 0.000 0.487 22 Y N -2.778 117.543 120.300 0.035 0.000 2.609 22 Y HA 0.840 5.379 4.550 -0.018 0.000 0.342 22 Y C -3.419 172.636 175.900 0.257 0.000 1.058 22 Y CA -3.873 54.287 58.100 0.100 0.000 1.055 22 Y CB -0.281 38.232 38.460 0.089 0.000 1.292 22 Y HN -0.175 nan 8.280 nan 0.000 0.476 23 P HA 0.148 nan 4.420 nan 0.000 0.268 23 P C -0.946 176.758 177.300 0.672 0.000 1.208 23 P CA 0.662 64.020 63.100 0.429 0.000 0.777 23 P CB 0.261 32.072 31.700 0.184 0.000 0.875 24 H N 0.865 120.284 119.070 0.582 0.000 3.079 24 H HA 0.418 4.963 4.556 -0.019 0.000 0.356 24 H C -0.766 174.773 175.328 0.351 0.000 1.221 24 H CA -1.112 55.236 56.048 0.500 0.000 1.185 24 H CB 0.461 30.450 29.762 0.378 0.000 1.882 24 H HN 0.308 nan 8.280 nan 0.000 0.543 25 I N 0.140 120.827 120.570 0.195 0.000 2.440 25 I HA 0.810 4.969 4.170 -0.019 0.000 0.294 25 I C 0.017 176.223 176.117 0.147 0.000 0.995 25 I CA -0.488 60.799 61.300 -0.022 0.000 1.306 25 I CB 1.602 39.490 38.000 -0.185 0.000 1.407 25 I HN 0.714 nan 8.210 nan 0.000 0.501 26 G N 5.936 114.810 108.800 0.123 0.000 2.672 26 G HA2 0.614 4.563 3.960 -0.019 0.000 0.292 26 G HA3 0.614 4.563 3.960 -0.019 0.000 0.292 26 G C -1.105 173.866 174.900 0.118 0.000 1.375 26 G CA -0.699 44.492 45.100 0.152 0.000 0.890 26 G HN 0.455 nan 8.290 nan 0.000 0.476 27 I N 1.841 122.466 120.570 0.091 0.000 2.304 27 I HA 0.295 4.454 4.170 -0.019 0.000 0.291 27 I C -0.886 175.261 176.117 0.051 0.000 1.018 27 I CA -1.124 60.237 61.300 0.102 0.000 1.260 27 I CB 1.032 39.111 38.000 0.130 0.000 1.390 27 I HN 0.252 nan 8.210 nan 0.000 0.475 28 D N 7.409 127.881 120.400 0.119 0.000 2.280 28 D HA 0.432 5.061 4.640 -0.019 0.000 0.236 28 D C -0.064 176.336 176.300 0.165 0.000 1.082 28 D CA -0.158 53.913 54.000 0.119 0.000 0.834 28 D CB 2.118 43.051 40.800 0.222 0.000 1.100 28 D HN 0.129 nan 8.370 nan 0.000 0.486 29 I N 2.430 123.065 120.570 0.110 0.000 2.437 29 I HA 0.137 4.296 4.170 -0.019 0.000 0.279 29 I C 0.726 176.918 176.117 0.123 0.000 1.028 29 I CA -0.589 60.802 61.300 0.151 0.000 1.142 29 I CB 0.957 39.056 38.000 0.164 0.000 1.266 29 I HN 0.438 nan 8.210 nan 0.000 0.461 30 K N 1.715 122.244 120.400 0.216 0.000 3.193 30 K HA -0.202 4.107 4.320 -0.019 0.000 0.294 30 K C 0.264 176.882 176.600 0.030 0.000 1.185 30 K CA 0.951 57.375 56.287 0.229 0.000 0.866 30 K CB -0.871 31.715 32.500 0.144 0.000 1.227 30 K HN 0.611 nan 8.250 nan 0.000 0.467 31 S N -0.779 114.758 115.700 -0.271 0.000 2.535 31 S HA 0.316 4.775 4.470 -0.019 0.000 0.272 31 S C 0.440 174.375 174.600 -1.109 0.000 1.149 31 S CA -0.371 57.370 58.200 -0.766 0.000 0.888 31 S CB 2.314 65.311 63.200 -0.339 0.000 1.110 31 S HN 0.045 nan 8.310 nan 0.000 0.463 32 V N 3.986 123.040 119.914 -1.434 0.000 2.594 32 V HA 0.051 4.160 4.120 -0.019 0.000 0.253 32 V C 0.976 176.933 176.094 -0.229 0.000 1.069 32 V CA 1.553 63.498 62.300 -0.592 0.000 1.082 32 V CB -0.493 31.161 31.823 -0.282 0.000 0.680 32 V HN 0.716 nan 8.190 nan 0.000 0.469 33 R N 1.316 121.668 120.500 -0.246 0.000 2.291 33 R HA 0.223 4.551 4.340 -0.019 0.000 0.333 33 R C 0.310 176.533 176.300 -0.130 0.000 1.082 33 R CA -0.037 55.976 56.100 -0.145 0.000 0.948 33 R CB 0.449 30.665 30.300 -0.139 0.000 1.009 33 R HN 0.293 nan 8.270 nan 0.000 0.460 34 S N 3.084 118.737 115.700 -0.078 0.000 2.549 34 S HA 0.024 4.483 4.470 -0.019 0.000 0.283 34 S C 1.122 175.635 174.600 -0.145 0.000 1.320 34 S CA -0.473 57.687 58.200 -0.066 0.000 1.058 34 S CB 0.877 64.088 63.200 0.017 0.000 0.882 34 S HN 0.424 nan 8.310 nan 0.000 0.498 35 K N 1.797 122.046 120.400 -0.252 0.000 2.097 35 K HA 0.108 4.417 4.320 -0.019 0.000 0.205 35 K C 0.556 176.909 176.600 -0.411 0.000 1.050 35 K CA 1.313 57.319 56.287 -0.467 0.000 0.938 35 K CB 0.045 31.909 32.500 -1.059 0.000 0.718 35 K HN 0.369 nan 8.250 nan 0.000 0.442 36 K N 0.495 120.730 120.400 -0.275 0.000 2.502 36 K HA 0.235 4.544 4.320 -0.019 0.000 0.257 36 K C -0.915 175.692 176.600 0.010 0.000 0.938 36 K CA -0.223 56.011 56.287 -0.088 0.000 0.819 36 K CB 2.364 34.861 32.500 -0.004 0.000 1.333 36 K HN 0.162 nan 8.250 nan 0.000 0.434 37 T N -1.422 113.170 114.554 0.064 0.000 2.906 37 T HA 0.857 5.196 4.350 -0.019 0.000 0.295 37 T C -0.891 173.915 174.700 0.178 0.000 1.075 37 T CA -0.892 61.297 62.100 0.148 0.000 1.005 37 T CB 1.983 70.932 68.868 0.134 0.000 1.136 37 T HN 0.507 nan 8.240 nan 0.000 0.498 38 A N 1.312 124.267 122.820 0.226 0.000 2.401 38 A HA 0.756 5.065 4.320 -0.019 0.000 0.310 38 A C -0.182 177.590 177.584 0.313 0.000 1.075 38 A CA -1.073 51.093 52.037 0.216 0.000 0.746 38 A CB 1.354 20.443 19.000 0.148 0.000 1.277 38 A HN 1.066 nan 8.150 nan 0.000 0.425 39 K N 0.850 121.349 120.400 0.165 0.000 2.451 39 K HA 0.131 4.440 4.320 -0.019 0.000 0.280 39 K C -1.154 175.591 176.600 0.241 0.000 1.020 39 K CA 0.330 56.623 56.287 0.010 0.000 1.008 39 K CB 0.326 32.473 32.500 -0.588 0.000 0.917 39 K HN 0.631 nan 8.250 nan 0.000 0.478 40 W N 5.991 127.367 121.300 0.127 0.000 2.619 40 W HA 0.237 4.886 4.660 -0.018 0.000 0.327 40 W C -1.070 175.529 176.519 0.134 0.000 1.027 40 W CA -1.255 56.175 57.345 0.141 0.000 1.233 40 W CB 0.677 30.241 29.460 0.173 0.000 1.370 40 W HN 0.606 nan 8.180 nan 0.000 0.453 41 N N 7.468 126.155 118.700 -0.021 0.000 2.605 41 N HA 0.008 4.736 4.740 -0.019 0.000 0.258 41 N C 0.182 175.343 175.510 -0.582 0.000 1.156 41 N CA -0.208 52.689 53.050 -0.254 0.000 1.008 41 N CB 0.255 38.682 38.487 -0.101 0.000 1.354 41 N HN 0.425 nan 8.380 nan 0.000 0.509 42 M N 3.011 121.991 119.600 -1.034 0.000 2.303 42 M HA -0.026 4.443 4.480 -0.019 0.000 0.350 42 M C -0.541 175.438 176.300 -0.535 0.000 1.518 42 M CA 0.756 55.468 55.300 -0.981 0.000 1.070 42 M CB 0.230 32.191 32.600 -1.065 0.000 1.910 42 M HN 0.479 nan 8.290 nan 0.000 0.458 43 Q N 4.614 124.002 119.800 -0.687 0.000 2.421 43 Q HA 0.224 4.553 4.340 -0.019 0.000 0.242 43 Q C -0.186 175.602 176.000 -0.353 0.000 1.024 43 Q CA -0.275 55.123 55.803 -0.675 0.000 0.891 43 Q CB 0.465 28.541 28.738 -1.103 0.000 1.222 43 Q HN 0.620 nan 8.270 nan 0.000 0.483 44 N N 1.361 119.935 118.700 -0.209 0.000 2.365 44 N HA -0.081 4.648 4.740 -0.019 0.000 0.265 44 N C 0.767 176.247 175.510 -0.051 0.000 1.288 44 N CA 1.131 54.127 53.050 -0.090 0.000 0.869 44 N CB 0.322 38.752 38.487 -0.096 0.000 1.071 44 N HN 0.934 nan 8.380 nan 0.000 0.480 45 G N 2.262 111.075 108.800 0.022 0.000 2.184 45 G HA2 -0.243 3.706 3.960 -0.019 0.000 0.264 45 G HA3 -0.243 3.706 3.960 -0.019 0.000 0.264 45 G C -0.160 174.765 174.900 0.041 0.000 0.975 45 G CA 0.254 45.376 45.100 0.037 0.000 0.642 45 G HN 0.551 nan 8.290 nan 0.000 0.536 46 K N 0.184 120.609 120.400 0.042 0.000 2.098 46 K HA 0.614 4.923 4.320 -0.019 0.000 0.261 46 K C 0.433 177.151 176.600 0.196 0.000 0.987 46 K CA -0.810 55.532 56.287 0.091 0.000 0.916 46 K CB 1.913 34.416 32.500 0.006 0.000 1.039 46 K HN 0.088 nan 8.250 nan 0.000 0.455 47 V N 2.034 122.012 119.914 0.106 0.000 2.427 47 V HA 0.254 4.363 4.120 -0.019 0.000 0.268 47 V C 0.906 176.844 176.094 -0.260 0.000 1.046 47 V CA -0.323 61.932 62.300 -0.075 0.000 0.970 47 V CB 0.709 32.507 31.823 -0.042 0.000 1.001 47 V HN 0.829 nan 8.190 nan 0.000 0.476 48 G N 3.471 111.690 108.800 -0.968 0.000 2.461 48 G HA2 0.641 4.590 3.960 -0.019 0.000 0.329 48 G HA3 0.641 4.590 3.960 -0.019 0.000 0.329 48 G C -0.556 173.676 174.900 -1.113 0.000 1.170 48 G CA -0.417 43.759 45.100 -1.539 0.000 0.935 48 G HN 0.573 nan 8.290 nan 0.000 0.492 49 T N 0.159 114.355 114.554 -0.596 0.000 2.841 49 T HA 0.621 4.960 4.350 -0.019 0.000 0.285 49 T C -0.104 174.407 174.700 -0.315 0.000 0.991 49 T CA -0.125 61.751 62.100 -0.374 0.000 0.966 49 T CB 1.581 70.272 68.868 -0.296 0.000 0.962 49 T HN 0.865 nan 8.240 nan 0.000 0.438 50 A N 3.438 125.951 122.820 -0.513 0.000 2.292 50 A HA 0.686 4.994 4.320 -0.019 0.000 0.319 50 A C -0.547 176.676 177.584 -0.602 0.000 1.206 50 A CA -0.667 50.997 52.037 -0.621 0.000 0.835 50 A CB 0.471 18.806 19.000 -1.107 0.000 1.164 50 A HN 0.901 nan 8.150 nan 0.000 0.505 51 H N 1.927 120.897 119.070 -0.168 0.000 2.529 51 H HA 0.522 5.068 4.556 -0.018 0.000 0.348 51 H C -1.368 173.933 175.328 -0.044 0.000 1.079 51 H CA -0.265 55.731 56.048 -0.088 0.000 1.198 51 H CB 1.706 31.428 29.762 -0.066 0.000 1.521 51 H HN 0.505 nan 8.280 nan 0.000 0.514 52 I N 4.354 124.980 120.570 0.094 0.000 2.436 52 I HA 0.302 4.460 4.170 -0.019 0.000 0.289 52 I C -0.170 176.004 176.117 0.094 0.000 1.010 52 I CA -0.451 60.922 61.300 0.122 0.000 1.098 52 I CB 2.187 40.278 38.000 0.151 0.000 1.266 52 I HN 0.475 nan 8.210 nan 0.000 0.434 53 I N 5.811 126.416 120.570 0.059 0.000 2.582 53 I HA 0.613 4.772 4.170 -0.019 0.000 0.292 53 I C -2.133 173.908 176.117 -0.126 0.000 1.066 53 I CA -0.646 60.614 61.300 -0.066 0.000 1.053 53 I CB 2.038 39.988 38.000 -0.082 0.000 1.241 53 I HN 0.619 nan 8.210 nan 0.000 0.421 54 Y N 6.421 126.347 120.300 -0.623 0.000 2.504 54 Y HA 0.598 5.137 4.550 -0.018 0.000 0.344 54 Y C -1.448 174.156 175.900 -0.494 0.000 1.023 54 Y CA -0.619 57.100 58.100 -0.636 0.000 1.020 54 Y CB 1.771 39.562 38.460 -1.115 0.000 1.282 54 Y HN 0.857 nan 8.280 nan 0.000 0.454 55 N N -0.052 118.098 118.700 -0.917 0.000 2.321 55 N HA 0.333 5.062 4.740 -0.019 0.000 0.290 55 N C -0.529 174.418 175.510 -0.938 0.000 1.212 55 N CA -0.309 52.301 53.050 -0.733 0.000 0.767 55 N CB 1.799 40.059 38.487 -0.377 0.000 1.494 55 N HN 0.388 nan 8.380 nan 0.000 0.479 56 S N -0.638 114.790 115.700 -0.453 0.000 2.607 56 S HA 0.014 4.473 4.470 -0.019 0.000 0.224 56 S C 0.939 175.418 174.600 -0.202 0.000 0.969 56 S CA 0.263 58.309 58.200 -0.257 0.000 0.927 56 S CB -0.567 62.619 63.200 -0.023 0.000 0.772 56 S HN 0.388 nan 8.310 nan 0.000 0.533 57 V N 1.429 121.206 119.914 -0.228 0.000 2.403 57 V HA 0.220 4.329 4.120 -0.019 0.000 0.239 57 V C 2.796 178.788 176.094 -0.171 0.000 1.041 57 V CA 1.473 63.678 62.300 -0.158 0.000 1.051 57 V CB -1.402 30.339 31.823 -0.136 0.000 0.704 57 V HN 0.576 nan 8.190 nan 0.000 0.472 58 G N -1.157 107.512 108.800 -0.219 0.000 2.464 58 G HA2 -0.125 3.824 3.960 -0.019 0.000 0.217 58 G HA3 -0.125 3.824 3.960 -0.019 0.000 0.217 58 G C 0.846 175.625 174.900 -0.202 0.000 1.138 58 G CA 0.380 45.368 45.100 -0.188 0.000 0.793 58 G HN 0.512 nan 8.290 nan 0.000 0.539 59 K N -0.661 119.535 120.400 -0.340 0.000 3.077 59 K HA -0.222 4.087 4.320 -0.019 0.000 0.264 59 K C 0.259 176.846 176.600 -0.022 0.000 1.008 59 K CA 0.580 56.712 56.287 -0.258 0.000 0.740 59 K CB -0.868 31.602 32.500 -0.048 0.000 1.273 59 K HN 0.515 nan 8.250 nan 0.000 0.477 60 R N 1.473 121.911 120.500 -0.103 0.000 2.360 60 R HA 0.275 4.604 4.340 -0.019 0.000 0.318 60 R C -0.988 175.433 176.300 0.203 0.000 0.950 60 R CA -0.835 55.295 56.100 0.051 0.000 0.837 60 R CB 0.777 31.065 30.300 -0.020 0.000 1.165 60 R HN 0.107 nan 8.270 nan 0.000 0.458 61 L N 3.846 125.275 121.223 0.344 0.000 2.283 61 L HA 0.387 4.716 4.340 -0.019 0.000 0.287 61 L C -1.149 175.860 176.870 0.232 0.000 1.073 61 L CA 0.484 55.536 54.840 0.354 0.000 0.822 61 L CB 1.281 43.533 42.059 0.323 0.000 1.186 61 L HN 0.577 nan 8.230 nan 0.000 0.436 62 S N 3.672 119.472 115.700 0.166 0.000 2.532 62 S HA 0.972 5.431 4.470 -0.019 0.000 0.301 62 S C -0.597 174.078 174.600 0.125 0.000 1.083 62 S CA -0.371 57.902 58.200 0.121 0.000 1.025 62 S CB 1.804 65.040 63.200 0.061 0.000 1.056 62 S HN 0.925 nan 8.310 nan 0.000 0.494 63 A N 1.455 124.338 122.820 0.105 0.000 2.549 63 A HA 0.804 5.113 4.320 -0.019 0.000 0.297 63 A C -1.255 176.359 177.584 0.051 0.000 1.061 63 A CA -0.784 51.306 52.037 0.088 0.000 0.690 63 A CB 1.195 20.255 19.000 0.101 0.000 1.287 63 A HN 0.844 nan 8.150 nan 0.000 0.402 64 V N -0.155 119.785 119.914 0.043 0.000 2.709 64 V HA 0.796 4.905 4.120 -0.019 0.000 0.308 64 V C -0.520 175.563 176.094 -0.020 0.000 1.062 64 V CA -0.846 61.473 62.300 0.032 0.000 0.901 64 V CB 1.349 33.220 31.823 0.080 0.000 1.003 64 V HN 0.728 nan 8.190 nan 0.000 0.425 65 V N 3.292 123.165 119.914 -0.068 0.000 2.448 65 V HA 0.837 4.946 4.120 -0.019 0.000 0.295 65 V C 0.182 176.296 176.094 0.033 0.000 1.025 65 V CA 0.008 62.243 62.300 -0.108 0.000 0.859 65 V CB 1.661 33.264 31.823 -0.367 0.000 0.988 65 V HN 1.220 nan 8.190 nan 0.000 0.431 66 S N 4.085 119.769 115.700 -0.028 0.000 2.595 66 S HA 0.846 5.305 4.470 -0.019 0.000 0.281 66 S C -1.534 172.957 174.600 -0.182 0.000 1.117 66 S CA -0.716 57.504 58.200 0.033 0.000 0.873 66 S CB 1.952 65.196 63.200 0.073 0.000 1.108 66 S HN 0.400 nan 8.310 nan 0.000 0.477 67 Y N 0.447 120.803 120.300 0.095 0.000 2.562 67 Y HA 0.514 5.053 4.550 -0.018 0.000 0.343 67 Y C -1.876 174.040 175.900 0.026 0.000 1.025 67 Y CA -2.120 56.003 58.100 0.039 0.000 1.082 67 Y CB 1.671 40.167 38.460 0.060 0.000 1.264 67 Y HN 0.445 nan 8.280 nan 0.000 0.478 68 P HA -0.147 nan 4.420 nan 0.000 0.221 68 P C 0.533 177.887 177.300 0.091 0.000 1.145 68 P CA 1.713 64.874 63.100 0.100 0.000 0.795 68 P CB 0.031 31.776 31.700 0.075 0.000 0.775 69 N N -1.315 117.447 118.700 0.104 0.000 2.550 69 N HA -0.041 4.687 4.740 -0.019 0.000 0.186 69 N C 1.279 176.834 175.510 0.074 0.000 1.110 69 N CA 0.821 53.912 53.050 0.068 0.000 0.912 69 N CB -0.424 38.087 38.487 0.039 0.000 0.968 69 N HN 0.136 nan 8.380 nan 0.000 0.448 70 G N 1.172 110.034 108.800 0.103 0.000 2.195 70 G HA2 -0.301 3.648 3.960 -0.019 0.000 0.224 70 G HA3 -0.301 3.648 3.960 -0.019 0.000 0.224 70 G C -0.275 174.689 174.900 0.108 0.000 0.990 70 G CA 0.089 45.243 45.100 0.090 0.000 0.639 70 G HN 0.635 nan 8.290 nan 0.000 0.514 71 D N 1.502 121.984 120.400 0.137 0.000 2.487 71 D HA 0.459 5.088 4.640 -0.019 0.000 0.243 71 D C 0.677 177.109 176.300 0.220 0.000 1.154 71 D CA 1.178 55.275 54.000 0.162 0.000 0.876 71 D CB 0.398 41.294 40.800 0.161 0.000 1.161 71 D HN 0.736 nan 8.370 nan 0.000 0.478 72 S N 1.964 117.774 115.700 0.183 0.000 2.595 72 S HA 0.844 5.303 4.470 -0.019 0.000 0.281 72 S C -0.935 173.781 174.600 0.194 0.000 1.117 72 S CA -0.976 57.339 58.200 0.192 0.000 0.873 72 S CB 1.839 65.112 63.200 0.121 0.000 1.108 72 S HN 0.692 nan 8.310 nan 0.000 0.477 73 A N 1.269 124.208 122.820 0.198 0.000 2.355 73 A HA 0.856 5.165 4.320 -0.019 0.000 0.317 73 A C -0.369 177.265 177.584 0.083 0.000 1.094 73 A CA -0.741 51.395 52.037 0.164 0.000 0.764 73 A CB 1.423 20.578 19.000 0.258 0.000 1.230 73 A HN 0.832 nan 8.150 nan 0.000 0.448 74 T N 0.907 115.509 114.554 0.079 0.000 2.876 74 T HA 0.635 4.973 4.350 -0.019 0.000 0.289 74 T C -1.129 173.615 174.700 0.074 0.000 1.014 74 T CA -0.516 61.621 62.100 0.061 0.000 0.986 74 T CB 1.593 70.493 68.868 0.055 0.000 1.021 74 T HN 1.081 nan 8.240 nan 0.000 0.458 75 V N 1.785 121.745 119.914 0.077 0.000 2.841 75 V HA 0.820 4.928 4.120 -0.019 0.000 0.310 75 V C -1.259 174.905 176.094 0.118 0.000 1.090 75 V CA -0.270 62.091 62.300 0.101 0.000 0.930 75 V CB 2.431 34.319 31.823 0.108 0.000 1.014 75 V HN 0.970 nan 8.190 nan 0.000 0.425 76 S N 4.562 120.346 115.700 0.140 0.000 2.549 76 S HA 0.757 5.216 4.470 -0.019 0.000 0.280 76 S C -2.008 172.746 174.600 0.256 0.000 1.109 76 S CA -0.408 57.892 58.200 0.167 0.000 0.905 76 S CB 1.802 65.069 63.200 0.112 0.000 1.081 76 S HN 0.804 nan 8.310 nan 0.000 0.477 77 Y N 1.631 121.991 120.300 0.099 0.000 2.361 77 Y HA 0.366 4.904 4.550 -0.019 0.000 0.328 77 Y C -1.439 174.528 175.900 0.111 0.000 1.044 77 Y CA -1.252 56.905 58.100 0.095 0.000 1.085 77 Y CB 0.953 39.472 38.460 0.099 0.000 1.194 77 Y HN 0.530 nan 8.280 nan 0.000 0.438 78 D N 4.529 124.735 120.400 -0.324 0.000 2.401 78 D HA 0.377 5.005 4.640 -0.019 0.000 0.254 78 D C -0.928 175.053 176.300 -0.531 0.000 1.192 78 D CA 0.848 54.663 54.000 -0.310 0.000 0.885 78 D CB 1.401 42.073 40.800 -0.214 0.000 1.147 78 D HN 0.358 nan 8.370 nan 0.000 0.478 79 V N 2.689 122.512 119.914 -0.153 0.000 2.852 79 V HA 0.151 4.260 4.120 -0.019 0.000 0.300 79 V C -1.687 174.476 176.094 0.115 0.000 1.205 79 V CA -0.893 61.363 62.300 -0.074 0.000 0.940 79 V CB 2.483 34.318 31.823 0.021 0.000 1.047 79 V HN 0.362 nan 8.190 nan 0.000 0.429 80 D N 5.356 125.796 120.400 0.066 0.000 2.411 80 D HA 0.306 4.935 4.640 -0.019 0.000 0.225 80 D C 1.016 177.358 176.300 0.070 0.000 1.156 80 D CA -0.031 54.028 54.000 0.098 0.000 0.874 80 D CB 1.243 42.053 40.800 0.016 0.000 1.034 80 D HN 0.593 nan 8.370 nan 0.000 0.502 81 L N 2.496 123.787 121.223 0.113 0.000 2.376 81 L HA -0.062 4.267 4.340 -0.019 0.000 0.219 81 L C 1.484 178.366 176.870 0.021 0.000 1.133 81 L CA 0.267 55.133 54.840 0.042 0.000 0.816 81 L CB -0.010 41.990 42.059 -0.097 0.000 0.933 81 L HN 0.254 nan 8.230 nan 0.000 0.449 82 D N 0.625 120.940 120.400 -0.143 0.000 2.190 82 D HA -0.205 4.424 4.640 -0.019 0.000 0.200 82 D C 1.540 177.534 176.300 -0.511 0.000 0.992 82 D CA 1.368 54.947 54.000 -0.702 0.000 0.854 82 D CB -0.213 40.199 40.800 -0.648 0.000 0.936 82 D HN 0.465 nan 8.370 nan 0.000 0.462 83 N N -1.050 117.534 118.700 -0.193 0.000 2.299 83 N HA 0.039 4.767 4.740 -0.019 0.000 0.187 83 N C 1.163 176.680 175.510 0.013 0.000 1.099 83 N CA -0.172 52.824 53.050 -0.091 0.000 0.867 83 N CB 1.208 39.663 38.487 -0.053 0.000 0.974 83 N HN -0.026 nan 8.380 nan 0.000 0.477 84 V N 0.626 120.573 119.914 0.055 0.000 2.743 84 V HA 0.170 4.279 4.120 -0.019 0.000 0.237 84 V C 0.691 176.888 176.094 0.172 0.000 1.113 84 V CA 0.448 62.813 62.300 0.109 0.000 1.141 84 V CB 0.204 32.090 31.823 0.105 0.000 0.873 84 V HN 0.092 nan 8.190 nan 0.000 0.486 85 L N 2.571 123.944 121.223 0.250 0.000 2.375 85 L HA 0.356 4.685 4.340 -0.019 0.000 0.271 85 L C -2.115 175.038 176.870 0.472 0.000 1.107 85 L CA -1.710 53.319 54.840 0.315 0.000 0.806 85 L CB 0.668 42.913 42.059 0.310 0.000 1.146 85 L HN 0.133 nan 8.230 nan 0.000 0.447 86 P HA -0.055 nan 4.420 nan 0.000 0.270 86 P C 0.186 177.482 177.300 -0.007 0.000 1.227 86 P CA -0.108 63.127 63.100 0.226 0.000 0.788 86 P CB 0.704 32.481 31.700 0.129 0.000 0.926 87 E N 0.464 120.412 120.200 -0.420 0.000 2.110 87 E HA -0.147 4.192 4.350 -0.019 0.000 0.193 87 E C -0.345 175.852 176.600 -0.672 0.000 0.988 87 E CA 1.005 56.633 56.400 -1.286 0.000 0.804 87 E CB 0.055 29.095 29.700 -1.100 0.000 0.745 87 E HN 0.421 nan 8.360 nan 0.000 0.458 88 W N 0.014 121.152 121.300 -0.271 0.000 2.666 88 W HA 0.421 5.071 4.660 -0.018 0.000 0.334 88 W C -0.643 175.815 176.519 -0.102 0.000 1.051 88 W CA -0.828 56.421 57.345 -0.159 0.000 1.224 88 W CB 1.738 31.084 29.460 -0.190 0.000 1.405 88 W HN -0.177 nan 8.180 nan 0.000 0.513 89 V N -0.122 119.911 119.914 0.199 0.000 3.202 89 V HA 0.679 4.788 4.120 -0.019 0.000 0.306 89 V C -0.805 175.326 176.094 0.061 0.000 1.283 89 V CA -1.776 60.572 62.300 0.080 0.000 1.065 89 V CB 2.100 33.923 31.823 0.000 0.000 1.079 89 V HN 0.584 nan 8.190 nan 0.000 0.448 90 R N 0.315 120.804 120.500 -0.019 0.000 2.732 90 R HA 0.847 5.175 4.340 -0.019 0.000 0.278 90 R C -0.953 175.214 176.300 -0.223 0.000 0.976 90 R CA -0.538 55.522 56.100 -0.067 0.000 0.963 90 R CB 2.223 32.486 30.300 -0.060 0.000 1.150 90 R HN 1.034 nan 8.270 nan 0.000 0.478 91 V N -1.308 118.454 119.914 -0.253 0.000 2.667 91 V HA 0.996 5.105 4.120 -0.019 0.000 0.308 91 V C -0.046 175.851 176.094 -0.328 0.000 1.048 91 V CA -0.392 61.650 62.300 -0.430 0.000 0.928 91 V CB 1.648 33.190 31.823 -0.469 0.000 1.004 91 V HN 0.908 nan 8.190 nan 0.000 0.444 92 G N 2.509 110.767 108.800 -0.904 0.000 2.600 92 G HA2 0.637 4.586 3.960 -0.019 0.000 0.293 92 G HA3 0.637 4.586 3.960 -0.019 0.000 0.293 92 G C -1.864 172.524 174.900 -0.853 0.000 1.408 92 G CA -1.047 43.563 45.100 -0.817 0.000 0.782 92 G HN 0.887 nan 8.290 nan 0.000 0.482 93 L N 0.585 121.457 121.223 -0.585 0.000 2.346 93 L HA 0.767 5.096 4.340 -0.019 0.000 0.276 93 L C -0.055 176.751 176.870 -0.107 0.000 1.006 93 L CA -0.861 53.681 54.840 -0.496 0.000 0.817 93 L CB 2.099 43.612 42.059 -0.909 0.000 1.272 93 L HN 0.536 nan 8.230 nan 0.000 0.421 94 S N 1.350 116.989 115.700 -0.101 0.000 2.548 94 S HA 0.944 5.403 4.470 -0.019 0.000 0.286 94 S C -1.114 173.389 174.600 -0.162 0.000 1.098 94 S CA -0.233 57.884 58.200 -0.138 0.000 0.930 94 S CB 2.018 65.049 63.200 -0.282 0.000 1.070 94 S HN 0.786 nan 8.310 nan 0.000 0.480 95 A N 1.783 124.519 122.820 -0.140 0.000 2.602 95 A HA 0.938 5.247 4.320 -0.019 0.000 0.290 95 A C -0.828 176.709 177.584 -0.078 0.000 1.114 95 A CA -0.353 51.626 52.037 -0.096 0.000 0.683 95 A CB 1.310 20.262 19.000 -0.079 0.000 1.281 95 A HN 1.688 nan 8.150 nan 0.000 0.416 96 S N -0.833 114.842 115.700 -0.042 0.000 2.567 96 S HA 0.876 5.335 4.470 -0.019 0.000 0.270 96 S C -0.556 174.036 174.600 -0.012 0.000 1.152 96 S CA 0.182 58.360 58.200 -0.038 0.000 0.835 96 S CB 1.311 64.483 63.200 -0.045 0.000 1.115 96 S HN 2.292 nan 8.310 nan 0.000 0.459 97 T N -1.613 112.925 114.554 -0.026 0.000 2.865 97 T HA 0.935 5.273 4.350 -0.019 0.000 0.294 97 T C 0.398 175.061 174.700 -0.063 0.000 1.119 97 T CA -0.204 61.880 62.100 -0.027 0.000 1.007 97 T CB 1.231 70.090 68.868 -0.016 0.000 1.225 97 T HN 1.441 nan 8.240 nan 0.000 0.515 98 G N -0.163 108.574 108.800 -0.104 0.000 3.382 98 G HA2 0.450 4.399 3.960 -0.019 0.000 0.183 98 G HA3 0.450 4.399 3.960 -0.019 0.000 0.183 98 G C 0.515 175.290 174.900 -0.208 0.000 1.246 98 G CA 0.005 45.019 45.100 -0.144 0.000 0.828 98 G HN 0.817 nan 8.290 nan 0.000 0.728 99 L N -0.214 120.812 121.223 -0.329 0.000 2.017 99 L HA 0.266 4.595 4.340 -0.019 0.000 0.208 99 L C 0.679 177.167 176.870 -0.636 0.000 1.073 99 L CA 1.140 55.671 54.840 -0.515 0.000 0.745 99 L CB -0.710 40.922 42.059 -0.710 0.000 0.894 99 L HN 0.349 nan 8.230 nan 0.000 0.432 100 Y N 0.644 120.827 120.300 -0.194 0.000 2.458 100 Y HA 0.568 5.107 4.550 -0.019 0.000 0.322 100 Y C 0.315 176.164 175.900 -0.085 0.000 1.259 100 Y CA -1.053 56.972 58.100 -0.126 0.000 1.302 100 Y CB 0.603 38.981 38.460 -0.136 0.000 1.314 100 Y HN 0.008 nan 8.280 nan 0.000 0.509 101 K N 0.091 120.588 120.400 0.161 0.000 2.578 101 K HA 0.602 4.911 4.320 -0.019 0.000 0.287 101 K C -1.827 174.837 176.600 0.107 0.000 1.010 101 K CA -0.921 55.419 56.287 0.088 0.000 0.889 101 K CB 2.998 35.523 32.500 0.041 0.000 1.514 101 K HN 0.852 nan 8.250 nan 0.000 0.424 102 E N -0.401 119.851 120.200 0.087 0.000 2.401 102 E HA 0.225 4.564 4.350 -0.019 0.000 0.280 102 E C -1.125 175.523 176.600 0.080 0.000 1.039 102 E CA -0.935 55.522 56.400 0.095 0.000 0.814 102 E CB 1.348 31.123 29.700 0.125 0.000 1.275 102 E HN 0.662 nan 8.360 nan 0.000 0.448 103 T N 0.416 115.020 114.554 0.085 0.000 2.919 103 T HA 0.270 4.609 4.350 -0.019 0.000 0.302 103 T C 0.008 174.772 174.700 0.107 0.000 1.031 103 T CA -0.677 61.470 62.100 0.079 0.000 1.127 103 T CB 0.264 69.180 68.868 0.079 0.000 0.952 103 T HN 0.435 nan 8.240 nan 0.000 0.540 104 N N 2.723 121.471 118.700 0.079 0.000 3.012 104 N HA 0.216 4.945 4.740 -0.019 0.000 0.270 104 N C -0.837 174.717 175.510 0.073 0.000 1.469 104 N CA -0.331 52.773 53.050 0.090 0.000 0.928 104 N CB 1.246 39.753 38.487 0.032 0.000 1.219 104 N HN 0.646 nan 8.380 nan 0.000 0.492 105 T N 1.777 116.410 114.554 0.132 0.000 2.771 105 T HA 0.391 4.730 4.350 -0.019 0.000 0.291 105 T C 0.659 175.450 174.700 0.151 0.000 0.954 105 T CA -0.321 61.837 62.100 0.097 0.000 1.045 105 T CB 1.248 70.181 68.868 0.109 0.000 0.917 105 T HN 0.090 nan 8.240 nan 0.000 0.484 106 I N 4.838 125.435 120.570 0.046 0.000 2.315 106 I HA 0.198 4.357 4.170 -0.019 0.000 0.291 106 I C 0.490 176.745 176.117 0.230 0.000 1.006 106 I CA -0.546 60.827 61.300 0.122 0.000 1.265 106 I CB 1.194 39.136 38.000 -0.097 0.000 1.387 106 I HN 0.544 nan 8.210 nan 0.000 0.475 107 L N 4.663 126.104 121.223 0.363 0.000 2.463 107 L HA 0.115 4.444 4.340 -0.019 0.000 0.219 107 L C 0.818 178.013 176.870 0.540 0.000 1.088 107 L CA 0.642 55.721 54.840 0.397 0.000 0.849 107 L CB -0.316 41.888 42.059 0.243 0.000 1.012 107 L HN 0.779 nan 8.230 nan 0.000 0.468 108 S N -2.886 113.173 115.700 0.599 0.000 2.547 108 S HA 0.560 5.018 4.470 -0.019 0.000 0.270 108 S C -2.004 173.049 174.600 0.756 0.000 1.150 108 S CA -0.764 57.766 58.200 0.551 0.000 0.850 108 S CB 1.737 65.121 63.200 0.306 0.000 1.118 108 S HN 0.085 nan 8.310 nan 0.000 0.461 109 W N 2.648 124.246 121.300 0.497 0.000 3.211 109 W HA 0.688 5.337 4.660 -0.018 0.000 0.335 109 W C -1.185 175.530 176.519 0.327 0.000 1.113 109 W CA -0.399 57.261 57.345 0.525 0.000 1.235 109 W CB 1.718 31.631 29.460 0.756 0.000 1.365 109 W HN 1.186 nan 8.180 nan 0.000 0.476 110 S N 4.475 120.260 115.700 0.141 0.000 2.568 110 S HA 0.882 5.341 4.470 -0.019 0.000 0.293 110 S C -1.538 172.746 174.600 -0.526 0.000 1.089 110 S CA -0.615 57.391 58.200 -0.324 0.000 0.945 110 S CB 2.687 65.809 63.200 -0.130 0.000 1.077 110 S HN 0.572 nan 8.310 nan 0.000 0.485 111 F N 0.759 120.010 119.950 -1.164 0.000 2.596 111 F HA 0.648 5.166 4.527 -0.015 0.000 0.311 111 F C -1.256 174.168 175.800 -0.627 0.000 1.116 111 F CA -0.068 57.339 58.000 -0.989 0.000 0.957 111 F CB 2.094 40.158 39.000 -1.559 0.000 1.250 111 F HN 0.742 nan 8.300 nan 0.000 0.444 112 T N 3.584 117.473 114.554 -1.109 0.000 2.881 112 T HA 0.589 4.928 4.350 -0.019 0.000 0.290 112 T C -1.017 173.088 174.700 -0.993 0.000 1.000 112 T CA -0.812 60.828 62.100 -0.766 0.000 0.978 112 T CB 1.430 70.058 68.868 -0.400 0.000 0.997 112 T HN 0.641 nan 8.240 nan 0.000 0.443 113 S N 2.885 118.266 115.700 -0.531 0.000 2.513 113 S HA 0.823 5.282 4.470 -0.019 0.000 0.299 113 S C -1.016 173.558 174.600 -0.043 0.000 1.087 113 S CA -1.081 57.035 58.200 -0.140 0.000 1.012 113 S CB 1.796 65.125 63.200 0.215 0.000 1.044 113 S HN 0.621 nan 8.310 nan 0.000 0.485 114 K N 1.318 121.708 120.400 -0.017 0.000 2.469 114 K HA 0.596 4.905 4.320 -0.019 0.000 0.254 114 K C -1.604 174.987 176.600 -0.015 0.000 0.939 114 K CA -0.693 55.579 56.287 -0.025 0.000 0.812 114 K CB 2.123 34.589 32.500 -0.057 0.000 1.301 114 K HN 0.567 nan 8.250 nan 0.000 0.433 115 L N 2.880 124.083 121.223 -0.033 0.000 2.377 115 L HA 0.430 4.759 4.340 -0.019 0.000 0.270 115 L C -0.854 175.993 176.870 -0.038 0.000 0.991 115 L CA -0.718 54.091 54.840 -0.052 0.000 0.851 115 L CB 1.347 43.331 42.059 -0.124 0.000 1.218 115 L HN 0.413 nan 8.230 nan 0.000 0.420 116 K N 1.256 121.636 120.400 -0.034 0.000 2.164 116 K HA 0.645 4.954 4.320 -0.019 0.000 0.258 116 K C -0.007 176.579 176.600 -0.023 0.000 0.951 116 K CA -0.547 55.722 56.287 -0.029 0.000 0.844 116 K CB 2.359 34.837 32.500 -0.036 0.000 1.099 116 K HN 0.581 nan 8.250 nan 0.000 0.435 117 S N 0.720 116.410 115.700 -0.016 0.000 3.600 117 S HA -0.077 4.382 4.470 -0.019 0.000 0.179 117 S C 1.319 175.912 174.600 -0.012 0.000 0.816 117 S CA 0.003 58.196 58.200 -0.012 0.000 0.916 117 S CB -0.599 62.599 63.200 -0.003 0.000 1.164 117 S HN 0.740 nan 8.310 nan 0.000 0.709 118 N N 3.181 121.876 118.700 -0.008 0.000 2.446 118 N HA 0.084 4.813 4.740 -0.019 0.000 0.179 118 N C 0.320 175.824 175.510 -0.011 0.000 1.054 118 N CA 0.918 53.963 53.050 -0.007 0.000 0.905 118 N CB -0.083 38.403 38.487 -0.002 0.000 0.973 118 N HN 0.601 nan 8.380 nan 0.000 0.448 124 N N 1.193 119.902 118.700 0.015 0.000 2.473 124 N HA 0.755 5.484 4.740 -0.019 0.000 0.291 124 N C -0.595 174.933 175.510 0.030 0.000 1.083 124 N CA -0.704 52.370 53.050 0.041 0.000 0.951 124 N CB 1.704 40.228 38.487 0.061 0.000 1.164 124 N HN 0.800 nan 8.380 nan 0.000 0.480 125 A N 1.688 124.540 122.820 0.053 0.000 2.549 125 A HA 0.628 4.937 4.320 -0.019 0.000 0.297 125 A C -1.781 175.859 177.584 0.093 0.000 1.061 125 A CA -0.531 51.532 52.037 0.043 0.000 0.690 125 A CB 1.527 20.527 19.000 -0.000 0.000 1.287 125 A HN 0.527 nan 8.150 nan 0.000 0.402 126 L N 1.459 122.745 121.223 0.105 0.000 2.410 126 L HA 0.819 5.148 4.340 -0.019 0.000 0.270 126 L C -1.162 175.761 176.870 0.090 0.000 0.983 126 L CA -0.123 54.814 54.840 0.161 0.000 0.822 126 L CB 1.921 44.154 42.059 0.289 0.000 1.285 126 L HN 0.927 nan 8.230 nan 0.000 0.409 127 H N 4.287 123.314 119.070 -0.072 0.000 2.667 127 H HA 0.729 5.276 4.556 -0.016 0.000 0.353 127 H C -1.719 173.480 175.328 -0.216 0.000 1.072 127 H CA -0.762 55.145 56.048 -0.235 0.000 1.214 127 H CB 1.329 30.967 29.762 -0.206 0.000 1.600 127 H HN 0.495 nan 8.280 nan 0.000 0.527 128 F N 3.118 122.571 119.950 -0.829 0.000 2.599 128 F HA 0.669 5.186 4.527 -0.017 0.000 0.311 128 F C -1.836 173.302 175.800 -1.104 0.000 1.076 128 F CA -1.329 56.051 58.000 -1.033 0.000 0.937 128 F CB 0.995 39.297 39.000 -1.164 0.000 1.282 128 F HN 0.427 nan 8.300 nan 0.000 0.460 129 V N 3.280 122.721 119.914 -0.788 0.000 2.638 129 V HA 0.658 4.766 4.120 -0.019 0.000 0.306 129 V C -1.993 173.766 176.094 -0.558 0.000 1.052 129 V CA -0.891 61.077 62.300 -0.554 0.000 0.885 129 V CB 1.804 33.427 31.823 -0.333 0.000 0.999 129 V HN 0.743 nan 8.190 nan 0.000 0.424 130 F N 6.093 126.003 119.950 -0.066 0.000 2.403 130 F HA 0.561 5.078 4.527 -0.016 0.000 0.355 130 F C 1.203 176.847 175.800 -0.259 0.000 1.119 130 F CA -0.554 57.286 58.000 -0.268 0.000 1.007 130 F CB 1.793 40.440 39.000 -0.589 0.000 1.194 130 F HN 0.493 nan 8.300 nan 0.000 0.443 131 N N 1.408 120.086 118.700 -0.037 0.000 2.356 131 N HA -0.009 4.720 4.740 -0.019 0.000 0.178 131 N C -0.207 175.296 175.510 -0.012 0.000 1.075 131 N CA 0.457 53.512 53.050 0.008 0.000 0.889 131 N CB 0.689 39.195 38.487 0.031 0.000 0.999 131 N HN 0.597 nan 8.380 nan 0.000 0.464 132 Q N 0.072 119.816 119.800 -0.093 0.000 2.285 132 Q HA 0.273 4.602 4.340 -0.019 0.000 0.269 132 Q C -1.611 174.311 176.000 -0.130 0.000 1.030 132 Q CA -0.459 55.333 55.803 -0.017 0.000 0.788 132 Q CB 1.314 30.079 28.738 0.046 0.000 1.266 132 Q HN -0.111 nan 8.270 nan 0.000 0.438 133 F N 0.721 120.741 119.950 0.116 0.000 2.385 133 F HA 0.398 4.915 4.527 -0.017 0.000 0.336 133 F C 0.672 176.494 175.800 0.038 0.000 1.100 133 F CA -0.195 57.832 58.000 0.046 0.000 1.116 133 F CB 1.732 40.731 39.000 -0.002 0.000 1.166 133 F HN 0.298 nan 8.300 nan 0.000 0.511 134 S N 1.792 117.593 115.700 0.167 0.000 2.608 134 S HA 0.212 4.671 4.470 -0.019 0.000 0.291 134 S C 1.154 175.807 174.600 0.088 0.000 1.146 134 S CA -0.998 57.264 58.200 0.102 0.000 1.043 134 S CB 1.798 65.041 63.200 0.071 0.000 1.037 134 S HN 0.720 nan 8.310 nan 0.000 0.520 135 K N 0.930 121.366 120.400 0.061 0.000 2.063 135 K HA -0.171 4.138 4.320 -0.019 0.000 0.208 135 K C 0.035 176.650 176.600 0.025 0.000 1.048 135 K CA 1.757 58.068 56.287 0.041 0.000 0.928 135 K CB -0.056 32.462 32.500 0.030 0.000 0.713 135 K HN 0.649 nan 8.250 nan 0.000 0.442 136 D N 0.862 121.274 120.400 0.020 0.000 2.458 136 D HA 0.037 4.666 4.640 -0.019 0.000 0.258 136 D C -1.334 174.967 176.300 0.001 0.000 1.134 136 D CA -0.426 53.576 54.000 0.003 0.000 0.915 136 D CB 1.006 41.803 40.800 -0.005 0.000 1.028 136 D HN -0.004 nan 8.370 nan 0.000 0.508 137 Q N 2.936 122.738 119.800 0.004 0.000 2.441 137 Q HA 0.216 4.545 4.340 -0.019 0.000 0.234 137 Q C 0.586 176.565 176.000 -0.036 0.000 1.078 137 Q CA -0.103 55.701 55.803 0.001 0.000 0.907 137 Q CB 0.775 29.515 28.738 0.003 0.000 1.269 137 Q HN 0.332 nan 8.270 nan 0.000 0.502 138 K N 1.742 122.104 120.400 -0.064 0.000 2.288 138 K HA -0.081 4.228 4.320 -0.019 0.000 0.201 138 K C 0.300 176.734 176.600 -0.275 0.000 1.048 138 K CA 1.139 57.329 56.287 -0.161 0.000 0.956 138 K CB 0.412 32.805 32.500 -0.178 0.000 0.746 138 K HN 0.665 nan 8.250 nan 0.000 0.461 139 D N 0.281 120.586 120.400 -0.159 0.000 2.319 139 D HA -0.009 4.620 4.640 -0.019 0.000 0.230 139 D C 0.168 176.402 176.300 -0.111 0.000 1.094 139 D CA 0.201 54.077 54.000 -0.207 0.000 0.856 139 D CB -0.086 40.674 40.800 -0.067 0.000 0.915 139 D HN 0.047 nan 8.370 nan 0.000 0.517 140 L N 0.242 121.451 121.223 -0.022 0.000 2.346 140 L HA 0.474 4.803 4.340 -0.019 0.000 0.274 140 L C -0.263 176.652 176.870 0.075 0.000 1.007 140 L CA -1.122 53.740 54.840 0.035 0.000 0.818 140 L CB 2.465 44.526 42.059 0.002 0.000 1.284 140 L HN -0.202 nan 8.230 nan 0.000 0.424 141 I N 3.957 124.573 120.570 0.077 0.000 2.307 141 I HA 0.285 4.444 4.170 -0.019 0.000 0.289 141 I C -0.430 175.702 176.117 0.024 0.000 1.021 141 I CA -0.230 61.101 61.300 0.052 0.000 1.224 141 I CB 0.992 38.985 38.000 -0.012 0.000 1.376 141 I HN 0.306 nan 8.210 nan 0.000 0.470 142 L N 7.225 128.452 121.223 0.007 0.000 2.292 142 L HA 0.449 4.777 4.340 -0.019 0.000 0.284 142 L C -0.148 176.708 176.870 -0.024 0.000 1.065 142 L CA -0.424 54.405 54.840 -0.018 0.000 0.806 142 L CB 0.828 42.867 42.059 -0.033 0.000 1.175 142 L HN 0.567 nan 8.230 nan 0.000 0.431 143 Q N 1.480 121.260 119.800 -0.033 0.000 2.345 143 Q HA 0.576 4.905 4.340 -0.019 0.000 0.268 143 Q C 0.572 176.538 176.000 -0.056 0.000 1.054 143 Q CA -0.116 55.661 55.803 -0.042 0.000 0.835 143 Q CB 2.467 31.181 28.738 -0.041 0.000 1.339 143 Q HN 0.821 nan 8.270 nan 0.000 0.447 144 G N 2.278 111.045 108.800 -0.056 0.000 2.596 144 G HA2 -0.340 3.609 3.960 -0.019 0.000 0.304 144 G HA3 -0.340 3.609 3.960 -0.019 0.000 0.304 144 G C 0.085 174.953 174.900 -0.053 0.000 1.189 144 G CA 0.513 45.578 45.100 -0.058 0.000 0.986 144 G HN 0.748 nan 8.290 nan 0.000 0.548 145 D N 2.135 122.501 120.400 -0.057 0.000 2.340 145 D HA 0.444 5.073 4.640 -0.019 0.000 0.220 145 D C 1.405 177.671 176.300 -0.057 0.000 1.039 145 D CA 0.886 54.855 54.000 -0.052 0.000 0.866 145 D CB -0.112 40.659 40.800 -0.049 0.000 0.913 145 D HN 0.819 nan 8.370 nan 0.000 0.523 146 A N 1.000 123.779 122.820 -0.068 0.000 2.425 146 A HA 0.468 4.777 4.320 -0.019 0.000 0.249 146 A C 0.718 178.257 177.584 -0.075 0.000 1.084 146 A CA 0.048 52.033 52.037 -0.086 0.000 0.781 146 A CB 0.201 19.139 19.000 -0.103 0.000 1.019 146 A HN 0.152 nan 8.150 nan 0.000 0.490 147 T N -0.879 113.624 114.554 -0.085 0.000 2.900 147 T HA 0.761 5.100 4.350 -0.019 0.000 0.303 147 T C -0.314 174.337 174.700 -0.082 0.000 1.142 147 T CA -0.079 61.982 62.100 -0.065 0.000 1.007 147 T CB 1.448 70.291 68.868 -0.041 0.000 1.156 147 T HN 1.169 nan 8.240 nan 0.000 0.490 148 T N -1.338 113.188 114.554 -0.047 0.000 2.940 148 T HA 0.840 5.179 4.350 -0.019 0.000 0.288 148 T C 0.765 175.484 174.700 0.030 0.000 1.045 148 T CA -0.279 61.810 62.100 -0.017 0.000 1.018 148 T CB 0.945 69.834 68.868 0.035 0.000 1.151 148 T HN 2.190 nan 8.240 nan 0.000 0.529 149 G N -0.146 108.703 108.800 0.081 0.000 2.954 149 G HA2 -0.176 3.773 3.960 -0.019 0.000 0.672 149 G HA3 -0.176 3.773 3.960 -0.019 0.000 0.672 149 G C 0.378 175.310 174.900 0.054 0.000 1.598 149 G CA 0.002 45.154 45.100 0.086 0.000 1.063 149 G HN 1.097 nan 8.290 nan 0.000 0.584 150 T N -0.117 114.467 114.554 0.050 0.000 3.069 150 T HA 0.151 4.490 4.350 -0.019 0.000 0.252 150 T C 1.748 176.487 174.700 0.065 0.000 1.053 150 T CA 1.284 63.416 62.100 0.054 0.000 0.964 150 T CB -0.206 68.684 68.868 0.038 0.000 1.005 150 T HN 0.773 nan 8.240 nan 0.000 0.532 151 D N 0.032 120.474 120.400 0.071 0.000 2.328 151 D HA 0.215 4.844 4.640 -0.019 0.000 0.226 151 D C 1.524 177.891 176.300 0.111 0.000 1.066 151 D CA 0.644 54.691 54.000 0.078 0.000 0.861 151 D CB -0.647 40.193 40.800 0.067 0.000 0.912 151 D HN 0.339 nan 8.370 nan 0.000 0.521 152 G N -0.271 108.612 108.800 0.138 0.000 2.184 152 G HA2 -0.284 3.665 3.960 -0.019 0.000 0.264 152 G HA3 -0.284 3.665 3.960 -0.019 0.000 0.264 152 G C 0.004 175.101 174.900 0.329 0.000 0.975 152 G CA 0.068 45.285 45.100 0.196 0.000 0.642 152 G HN 0.441 nan 8.290 nan 0.000 0.536 153 N N -0.504 118.343 118.700 0.245 0.000 2.459 153 N HA 0.672 5.401 4.740 -0.019 0.000 0.288 153 N C -0.616 174.872 175.510 -0.036 0.000 1.186 153 N CA -0.668 52.504 53.050 0.205 0.000 0.917 153 N CB 1.800 40.352 38.487 0.109 0.000 1.219 153 N HN 0.302 nan 8.380 nan 0.000 0.525 154 L N 1.029 121.995 121.223 -0.429 0.000 2.280 154 L HA 0.346 4.675 4.340 -0.019 0.000 0.287 154 L C -0.469 176.228 176.870 -0.288 0.000 1.023 154 L CA -0.244 54.238 54.840 -0.597 0.000 0.819 154 L CB 0.586 41.840 42.059 -1.342 0.000 1.212 154 L HN 0.302 nan 8.230 nan 0.000 0.420 155 E N 6.308 126.405 120.200 -0.170 0.000 2.014 155 E HA 0.145 4.484 4.350 -0.019 0.000 0.275 155 E C 0.915 177.447 176.600 -0.113 0.000 0.997 155 E CA -0.110 56.231 56.400 -0.099 0.000 0.804 155 E CB 1.262 30.932 29.700 -0.051 0.000 1.090 155 E HN 0.779 nan 8.360 nan 0.000 0.401 156 L N 1.486 122.635 121.223 -0.122 0.000 2.083 156 L HA -0.132 4.196 4.340 -0.019 0.000 0.209 156 L C 1.403 178.222 176.870 -0.085 0.000 1.083 156 L CA 1.267 56.034 54.840 -0.123 0.000 0.752 156 L CB -0.376 41.600 42.059 -0.137 0.000 0.899 156 L HN 0.386 nan 8.230 nan 0.000 0.433 157 T N -3.234 111.285 114.554 -0.057 0.000 2.942 157 T HA 0.420 4.759 4.350 -0.019 0.000 0.289 157 T C 0.080 174.763 174.700 -0.029 0.000 1.044 157 T CA -1.100 60.975 62.100 -0.042 0.000 1.023 157 T CB 1.708 70.559 68.868 -0.029 0.000 1.123 157 T HN -0.135 nan 8.240 nan 0.000 0.512 158 R N 0.970 121.454 120.500 -0.027 0.000 2.504 158 R HA 0.297 4.626 4.340 -0.019 0.000 0.291 158 R C -0.691 175.604 176.300 -0.008 0.000 0.974 158 R CA -0.023 56.065 56.100 -0.020 0.000 1.077 158 R CB -0.216 30.071 30.300 -0.021 0.000 0.926 158 R HN 0.560 nan 8.270 nan 0.000 0.407 159 V N 2.670 122.581 119.914 -0.005 0.000 2.540 159 V HA 0.208 4.317 4.120 -0.019 0.000 0.302 159 V C 0.316 176.412 176.094 0.003 0.000 1.035 159 V CA -0.731 61.572 62.300 0.005 0.000 0.873 159 V CB 2.208 34.038 31.823 0.011 0.000 0.992 159 V HN 0.750 nan 8.190 nan 0.000 0.428 160 S N 2.086 117.790 115.700 0.006 0.000 2.593 160 S HA 0.101 4.560 4.470 -0.019 0.000 0.269 160 S C 1.537 176.141 174.600 0.007 0.000 1.334 160 S CA 0.204 58.406 58.200 0.004 0.000 1.015 160 S CB 1.312 64.515 63.200 0.005 0.000 0.912 160 S HN 0.909 nan 8.310 nan 0.000 0.541 161 S N 2.115 117.817 115.700 0.005 0.000 2.380 161 S HA -0.208 4.251 4.470 -0.019 0.000 0.229 161 S C 1.677 176.282 174.600 0.009 0.000 1.043 161 S CA 1.990 60.194 58.200 0.006 0.000 1.038 161 S CB -0.659 62.544 63.200 0.004 0.000 0.872 161 S HN 0.833 nan 8.310 nan 0.000 0.456 162 N N 0.480 119.185 118.700 0.009 0.000 2.515 162 N HA 0.158 4.887 4.740 -0.019 0.000 0.191 162 N C 1.089 176.608 175.510 0.014 0.000 1.182 162 N CA 1.185 54.242 53.050 0.011 0.000 0.879 162 N CB -0.696 37.796 38.487 0.010 0.000 0.984 162 N HN 0.547 nan 8.380 nan 0.000 0.453 163 G N -0.816 107.993 108.800 0.016 0.000 2.194 163 G HA2 -0.284 3.664 3.960 -0.019 0.000 0.236 163 G HA3 -0.284 3.664 3.960 -0.019 0.000 0.236 163 G C -0.011 174.902 174.900 0.022 0.000 0.987 163 G CA 0.275 45.387 45.100 0.020 0.000 0.635 163 G HN 0.887 nan 8.290 nan 0.000 0.520 164 S N 1.913 117.625 115.700 0.019 0.000 2.489 164 S HA 0.668 5.127 4.470 -0.019 0.000 0.277 164 S C -1.834 172.778 174.600 0.020 0.000 1.230 164 S CA -0.981 57.231 58.200 0.021 0.000 1.053 164 S CB 2.343 65.555 63.200 0.018 0.000 0.955 164 S HN 0.380 nan 8.310 nan 0.000 0.488 165 P HA 0.165 nan 4.420 nan 0.000 0.275 165 P C -0.841 176.468 177.300 0.015 0.000 1.228 165 P CA -0.318 62.796 63.100 0.024 0.000 0.786 165 P CB 0.557 32.280 31.700 0.039 0.000 0.927 166 Q N 0.583 120.385 119.800 0.004 0.000 2.226 166 Q HA 0.555 4.884 4.340 -0.019 0.000 0.256 166 Q C 0.785 176.775 176.000 -0.018 0.000 0.962 166 Q CA -0.835 54.963 55.803 -0.008 0.000 0.887 166 Q CB 1.485 30.214 28.738 -0.015 0.000 1.282 166 Q HN 0.518 nan 8.270 nan 0.000 0.449 167 G N -0.329 108.450 108.800 -0.034 0.000 2.557 167 G HA2 0.273 4.222 3.960 -0.019 0.000 0.292 167 G HA3 0.273 4.222 3.960 -0.019 0.000 0.292 167 G C -0.362 174.503 174.900 -0.059 0.000 1.237 167 G CA -0.481 44.584 45.100 -0.058 0.000 0.978 167 G HN 0.691 nan 8.290 nan 0.000 0.498 168 S N -1.748 113.908 115.700 -0.073 0.000 3.559 168 S HA -0.169 4.290 4.470 -0.019 0.000 0.369 168 S C 0.274 174.841 174.600 -0.054 0.000 0.987 168 S CA 0.901 59.060 58.200 -0.067 0.000 1.187 168 S CB -1.646 61.513 63.200 -0.067 0.000 0.914 168 S HN 1.075 nan 8.310 nan 0.000 0.480 169 S N -0.145 115.525 115.700 -0.051 0.000 2.500 169 S HA 0.783 5.242 4.470 -0.019 0.000 0.301 169 S C -0.572 173.996 174.600 -0.053 0.000 1.092 169 S CA -0.301 57.871 58.200 -0.047 0.000 1.030 169 S CB 1.993 65.171 63.200 -0.038 0.000 1.031 169 S HN 0.944 nan 8.310 nan 0.000 0.483 170 V N 3.863 123.740 119.914 -0.062 0.000 2.760 170 V HA 0.957 5.065 4.120 -0.019 0.000 0.309 170 V C -0.166 175.879 176.094 -0.082 0.000 1.077 170 V CA 0.247 62.501 62.300 -0.077 0.000 0.910 170 V CB 1.559 33.329 31.823 -0.088 0.000 1.008 170 V HN 1.089 nan 8.190 nan 0.000 0.424 171 G N 5.643 114.386 108.800 -0.094 0.000 2.696 171 G HA2 0.798 4.747 3.960 -0.019 0.000 0.295 171 G HA3 0.798 4.747 3.960 -0.019 0.000 0.295 171 G C -1.666 173.168 174.900 -0.110 0.000 1.398 171 G CA -0.932 44.112 45.100 -0.094 0.000 0.920 171 G HN 0.814 nan 8.290 nan 0.000 0.492 172 R N -0.416 120.029 120.500 -0.091 0.000 2.740 172 R HA 0.758 5.087 4.340 -0.019 0.000 0.273 172 R C -1.082 175.194 176.300 -0.041 0.000 0.998 172 R CA -0.983 55.083 56.100 -0.057 0.000 0.900 172 R CB 2.610 32.902 30.300 -0.013 0.000 1.223 172 R HN 0.767 nan 8.270 nan 0.000 0.466 173 A N 2.667 125.452 122.820 -0.058 0.000 2.319 173 A HA 0.657 4.966 4.320 -0.019 0.000 0.310 173 A C -1.139 176.475 177.584 0.049 0.000 1.152 173 A CA -0.620 51.404 52.037 -0.023 0.000 0.783 173 A CB 0.691 19.648 19.000 -0.073 0.000 1.184 173 A HN 0.419 nan 8.150 nan 0.000 0.474 174 L N 1.963 123.259 121.223 0.122 0.000 2.334 174 L HA 0.548 4.877 4.340 -0.019 0.000 0.276 174 L C -0.132 176.884 176.870 0.242 0.000 1.014 174 L CA -0.392 54.542 54.840 0.156 0.000 0.815 174 L CB 1.252 43.332 42.059 0.035 0.000 1.268 174 L HN 0.690 nan 8.230 nan 0.000 0.428 175 F N 0.850 120.860 119.950 0.100 0.000 2.518 175 F HA 0.047 4.564 4.527 -0.017 0.000 0.359 175 F C 1.129 176.895 175.800 -0.057 0.000 1.118 175 F CA 0.090 58.012 58.000 -0.130 0.000 1.287 175 F CB 0.475 39.117 39.000 -0.596 0.000 1.132 175 F HN 0.492 nan 8.300 nan 0.000 0.587 176 Y N 4.205 123.930 120.300 -0.957 0.000 2.128 176 Y HA -0.031 4.507 4.550 -0.019 0.000 0.284 176 Y C 1.325 176.956 175.900 -0.449 0.000 1.154 176 Y CA 1.440 59.163 58.100 -0.630 0.000 1.149 176 Y CB -0.481 37.600 38.460 -0.633 0.000 0.976 176 Y HN 0.601 nan 8.280 nan 0.000 0.505 177 A N 1.195 123.752 122.820 -0.437 0.000 2.401 177 A HA 0.320 4.629 4.320 -0.019 0.000 0.259 177 A C -2.422 175.229 177.584 0.112 0.000 1.103 177 A CA -1.418 50.607 52.037 -0.021 0.000 0.789 177 A CB -0.472 18.683 19.000 0.259 0.000 1.035 177 A HN 0.171 nan 8.150 nan 0.000 0.491 178 P HA 0.256 nan 4.420 nan 0.000 0.269 178 P C -0.761 176.821 177.300 0.469 0.000 1.209 178 P CA -0.033 63.188 63.100 0.202 0.000 0.776 178 P CB 0.595 32.322 31.700 0.045 0.000 0.876 179 V N 2.602 122.775 119.914 0.431 0.000 2.513 179 V HA 0.193 4.302 4.120 -0.019 0.000 0.299 179 V C 0.180 176.349 176.094 0.126 0.000 1.035 179 V CA -0.488 62.015 62.300 0.338 0.000 0.889 179 V CB 1.145 33.096 31.823 0.214 0.000 0.988 179 V HN 0.580 nan 8.190 nan 0.000 0.440 180 H N 3.623 122.445 119.070 -0.413 0.000 3.014 180 H HA 0.246 4.791 4.556 -0.018 0.000 0.266 180 H C 0.867 175.905 175.328 -0.482 0.000 1.455 180 H CA -0.504 54.871 56.048 -1.123 0.000 1.402 180 H CB 0.815 29.789 29.762 -1.312 0.000 1.626 180 H HN 0.667 nan 8.280 nan 0.000 0.520 181 I N 5.290 125.738 120.570 -0.205 0.000 2.353 181 I HA -0.092 4.067 4.170 -0.019 0.000 0.248 181 I C 0.307 176.485 176.117 0.101 0.000 1.119 181 I CA 0.673 61.983 61.300 0.016 0.000 1.417 181 I CB 0.109 38.158 38.000 0.082 0.000 1.078 181 I HN 0.539 nan 8.210 nan 0.000 0.421 182 W N -0.429 120.834 121.300 -0.062 0.000 3.029 182 W HA 0.677 5.326 4.660 -0.020 0.000 0.339 182 W C -0.836 175.519 176.519 -0.274 0.000 1.198 182 W CA -0.745 56.542 57.345 -0.097 0.000 1.148 182 W CB 0.913 30.390 29.460 0.028 0.000 1.451 182 W HN -0.270 nan 8.180 nan 0.000 0.564 183 E N 0.585 120.876 120.200 0.152 0.000 2.304 183 E HA 0.239 4.577 4.350 -0.019 0.000 0.277 183 E C 0.113 176.874 176.600 0.269 0.000 0.898 183 E CA -0.385 56.046 56.400 0.051 0.000 0.764 183 E CB 2.809 32.317 29.700 -0.320 0.000 1.216 183 E HN 0.446 nan 8.360 nan 0.000 0.419 184 S N 1.258 117.164 115.700 0.343 0.000 2.399 184 S HA -0.158 4.301 4.470 -0.019 0.000 0.231 184 S C 1.585 176.247 174.600 0.104 0.000 1.022 184 S CA 1.596 59.921 58.200 0.208 0.000 0.983 184 S CB -0.020 63.302 63.200 0.203 0.000 0.803 184 S HN 0.602 nan 8.310 nan 0.000 0.480 185 S N 1.259 117.012 115.700 0.089 0.000 2.562 185 S HA 0.403 4.862 4.470 -0.019 0.000 0.221 185 S C 0.671 175.288 174.600 0.028 0.000 0.975 185 S CA 0.047 58.278 58.200 0.051 0.000 0.918 185 S CB -0.255 62.976 63.200 0.051 0.000 0.772 185 S HN 0.434 nan 8.310 nan 0.000 0.531 186 A N 1.550 124.385 122.820 0.025 0.000 2.440 186 A HA 0.531 4.840 4.320 -0.019 0.000 0.251 186 A C 1.358 178.944 177.584 0.004 0.000 1.089 186 A CA -0.072 51.967 52.037 0.003 0.000 0.779 186 A CB 0.454 19.448 19.000 -0.010 0.000 1.022 186 A HN 0.978 nan 8.150 nan 0.000 0.492 187 V N 1.184 121.093 119.914 -0.009 0.000 2.878 187 V HA 0.195 4.304 4.120 -0.019 0.000 0.250 187 V C 0.426 176.503 176.094 -0.029 0.000 1.075 187 V CA 0.810 63.099 62.300 -0.018 0.000 1.096 187 V CB -0.739 31.071 31.823 -0.021 0.000 0.724 187 V HN 0.497 nan 8.190 nan 0.000 0.467 188 V N 1.076 120.972 119.914 -0.031 0.000 2.525 188 V HA 0.874 4.983 4.120 -0.019 0.000 0.299 188 V C -0.077 176.002 176.094 -0.024 0.000 1.034 188 V CA -0.207 62.066 62.300 -0.045 0.000 0.863 188 V CB 1.086 32.870 31.823 -0.065 0.000 0.999 188 V HN 0.544 nan 8.190 nan 0.000 0.423 189 A N 3.691 126.511 122.820 0.002 0.000 2.318 189 A HA 0.961 5.270 4.320 -0.019 0.000 0.324 189 A C 0.019 177.628 177.584 0.041 0.000 1.170 189 A CA -0.290 51.782 52.037 0.059 0.000 0.810 189 A CB 1.409 20.506 19.000 0.162 0.000 1.198 189 A HN 1.249 nan 8.150 nan 0.000 0.484 190 S N 0.956 116.686 115.700 0.049 0.000 2.546 190 S HA 0.891 5.350 4.470 -0.019 0.000 0.274 190 S C -0.773 173.885 174.600 0.097 0.000 1.121 190 S CA -0.664 57.522 58.200 -0.023 0.000 0.887 190 S CB 1.276 64.405 63.200 -0.118 0.000 1.094 190 S HN 1.626 nan 8.310 nan 0.000 0.474 191 F N -0.679 119.299 119.950 0.047 0.000 2.601 191 F HA 0.873 5.389 4.527 -0.018 0.000 0.309 191 F C -1.318 174.421 175.800 -0.102 0.000 1.089 191 F CA -0.883 57.062 58.000 -0.091 0.000 0.940 191 F CB 1.509 40.587 39.000 0.130 0.000 1.273 191 F HN 0.704 nan 8.300 nan 0.000 0.450 192 D N 1.359 121.708 120.400 -0.085 0.000 2.552 192 D HA 0.693 5.322 4.640 -0.019 0.000 0.239 192 D C -1.614 174.610 176.300 -0.127 0.000 1.139 192 D CA -0.883 53.086 54.000 -0.051 0.000 0.914 192 D CB 2.280 43.013 40.800 -0.112 0.000 1.461 192 D HN 0.992 nan 8.370 nan 0.000 0.462 193 A N 0.365 123.151 122.820 -0.056 0.000 2.520 193 A HA 0.672 4.981 4.320 -0.019 0.000 0.298 193 A C -1.063 176.531 177.584 0.016 0.000 1.051 193 A CA -0.580 51.414 52.037 -0.072 0.000 0.690 193 A CB 2.142 20.814 19.000 -0.547 0.000 1.281 193 A HN 0.414 nan 8.150 nan 0.000 0.402 194 T N 1.886 116.519 114.554 0.131 0.000 2.886 194 T HA 0.736 5.075 4.350 -0.019 0.000 0.292 194 T C -1.021 173.888 174.700 0.347 0.000 1.012 194 T CA -0.170 61.961 62.100 0.053 0.000 0.982 194 T CB 0.809 69.679 68.868 0.004 0.000 1.018 194 T HN 1.067 nan 8.240 nan 0.000 0.451 195 F N -0.280 119.752 119.950 0.137 0.000 2.613 195 F HA 0.826 5.342 4.527 -0.018 0.000 0.310 195 F C -0.175 175.747 175.800 0.203 0.000 1.085 195 F CA -1.113 57.044 58.000 0.263 0.000 0.945 195 F CB 1.169 40.322 39.000 0.255 0.000 1.298 195 F HN 0.541 nan 8.300 nan 0.000 0.455 196 T N 0.548 115.324 114.554 0.370 0.000 2.918 196 T HA 0.854 5.193 4.350 -0.019 0.000 0.286 196 T C -1.002 173.940 174.700 0.403 0.000 1.026 196 T CA -0.583 61.624 62.100 0.179 0.000 1.031 196 T CB 1.737 70.638 68.868 0.056 0.000 1.046 196 T HN 1.050 nan 8.240 nan 0.000 0.479 197 F N -0.019 120.048 119.950 0.195 0.000 2.686 197 F HA 0.776 5.292 4.527 -0.019 0.000 0.311 197 F C -1.970 173.951 175.800 0.202 0.000 1.128 197 F CA -1.730 56.417 58.000 0.245 0.000 0.946 197 F CB 1.737 40.948 39.000 0.351 0.000 1.336 197 F HN 0.713 nan 8.300 nan 0.000 0.457 198 L N 3.453 124.885 121.223 0.348 0.000 2.471 198 L HA 0.581 4.910 4.340 -0.019 0.000 0.263 198 L C -1.713 175.351 176.870 0.323 0.000 0.985 198 L CA -0.454 54.531 54.840 0.241 0.000 0.868 198 L CB 1.161 43.307 42.059 0.146 0.000 1.203 198 L HN 0.720 nan 8.230 nan 0.000 0.429 199 I N 4.863 125.684 120.570 0.418 0.000 2.321 199 I HA 0.363 4.522 4.170 -0.019 0.000 0.291 199 I C -0.224 176.013 176.117 0.201 0.000 0.998 199 I CA -0.224 61.274 61.300 0.330 0.000 1.227 199 I CB 1.375 39.629 38.000 0.423 0.000 1.368 199 I HN 0.448 nan 8.210 nan 0.000 0.466 200 K N 4.629 125.113 120.400 0.139 0.000 2.471 200 K HA 0.565 4.874 4.320 -0.019 0.000 0.252 200 K C -1.302 175.339 176.600 0.069 0.000 0.938 200 K CA -0.358 55.979 56.287 0.084 0.000 0.796 200 K CB 2.006 34.549 32.500 0.073 0.000 1.161 200 K HN 0.567 nan 8.250 nan 0.000 0.425 201 S N 1.015 116.741 115.700 0.043 0.000 2.548 201 S HA 0.357 4.816 4.470 -0.019 0.000 0.286 201 S C -0.023 174.585 174.600 0.013 0.000 1.098 201 S CA -0.477 57.745 58.200 0.037 0.000 0.930 201 S CB 1.488 64.706 63.200 0.029 0.000 1.070 201 S HN 0.634 nan 8.310 nan 0.000 0.480 202 S N 1.880 117.592 115.700 0.020 0.000 2.701 202 S HA 0.300 4.759 4.470 -0.019 0.000 0.242 202 S C -0.200 174.406 174.600 0.009 0.000 1.025 202 S CA -0.341 57.864 58.200 0.010 0.000 1.016 202 S CB -0.010 63.201 63.200 0.018 0.000 0.977 202 S HN 0.658 nan 8.310 nan 0.000 0.546 203 D N 1.571 121.979 120.400 0.014 0.000 2.442 203 D HA 0.448 5.077 4.640 -0.019 0.000 0.254 203 D C -0.149 176.139 176.300 -0.020 0.000 1.069 203 D CA -0.497 53.519 54.000 0.027 0.000 1.017 203 D CB 2.170 43.021 40.800 0.084 0.000 1.172 203 D HN 0.048 nan 8.370 nan 0.000 0.561 204 S N 0.760 116.450 115.700 -0.018 0.000 3.266 204 S HA 0.272 4.731 4.470 -0.019 0.000 0.209 204 S C -0.740 173.742 174.600 -0.196 0.000 1.409 204 S CA -0.194 57.965 58.200 -0.068 0.000 1.179 204 S CB -0.839 62.341 63.200 -0.034 0.000 1.218 204 S HN 0.495 nan 8.310 nan 0.000 0.514 205 H N 0.220 119.063 119.070 -0.379 0.000 2.981 205 H HA 0.495 5.040 4.556 -0.019 0.000 0.327 205 H C -2.967 172.364 175.328 0.004 0.000 1.342 205 H CA -1.267 54.683 56.048 -0.163 0.000 1.123 205 H CB 1.833 31.497 29.762 -0.164 0.000 1.851 205 H HN 0.205 nan 8.280 nan 0.000 0.531 206 P HA 0.418 nan 4.420 nan 0.000 0.275 206 P C -1.491 176.075 177.300 0.444 0.000 1.227 206 P CA -0.153 63.088 63.100 0.235 0.000 0.781 206 P CB 1.409 33.175 31.700 0.111 0.000 0.906 207 A N 2.121 125.104 122.820 0.272 0.000 2.606 207 A HA 0.445 4.754 4.320 -0.019 0.000 0.293 207 A C 0.040 177.697 177.584 0.123 0.000 1.082 207 A CA -0.457 51.704 52.037 0.208 0.000 0.685 207 A CB 0.950 19.951 19.000 0.001 0.000 1.284 207 A HN 0.458 nan 8.150 nan 0.000 0.408 208 D N -0.265 120.193 120.400 0.097 0.000 2.423 208 D HA 0.398 5.027 4.640 -0.019 0.000 0.212 208 D C 0.818 177.208 176.300 0.149 0.000 1.060 208 D CA 1.569 55.646 54.000 0.128 0.000 0.872 208 D CB 1.264 42.104 40.800 0.066 0.000 1.012 208 D HN 1.214 nan 8.370 nan 0.000 0.503 209 G N 0.539 109.409 108.800 0.117 0.000 2.357 209 G HA2 0.140 4.089 3.960 -0.019 0.000 0.289 209 G HA3 0.140 4.089 3.960 -0.019 0.000 0.289 209 G C -1.751 173.172 174.900 0.039 0.000 1.302 209 G CA -0.890 44.281 45.100 0.117 0.000 0.936 209 G HN 0.030 nan 8.290 nan 0.000 0.513 210 I N 0.426 120.994 120.570 -0.002 0.000 2.647 210 I HA 0.697 4.855 4.170 -0.019 0.000 0.295 210 I C 0.205 176.283 176.117 -0.065 0.000 1.078 210 I CA -0.982 60.272 61.300 -0.077 0.000 1.048 210 I CB 2.169 40.098 38.000 -0.119 0.000 1.239 210 I HN 1.065 nan 8.210 nan 0.000 0.421 211 A N 4.930 127.694 122.820 -0.094 0.000 2.393 211 A HA 0.689 4.998 4.320 -0.019 0.000 0.306 211 A C -1.284 176.283 177.584 -0.029 0.000 1.050 211 A CA -0.420 51.616 52.037 -0.001 0.000 0.724 211 A CB 1.307 20.315 19.000 0.013 0.000 1.248 211 A HN 0.566 nan 8.150 nan 0.000 0.424 212 F N 3.489 123.439 119.950 -0.000 0.000 2.410 212 F HA 0.678 5.195 4.527 -0.016 0.000 0.348 212 F C -0.676 175.212 175.800 0.147 0.000 1.106 212 F CA -1.060 56.943 58.000 0.005 0.000 1.163 212 F CB 0.452 39.599 39.000 0.245 0.000 1.129 212 F HN 0.547 nan 8.300 nan 0.000 0.516 213 F N 5.525 124.813 119.950 -1.104 0.000 2.613 213 F HA 0.804 5.321 4.527 -0.018 0.000 0.314 213 F C -1.943 173.340 175.800 -0.863 0.000 1.075 213 F CA -1.713 55.831 58.000 -0.760 0.000 0.945 213 F CB 1.092 39.840 39.000 -0.419 0.000 1.310 213 F HN 0.277 nan 8.300 nan 0.000 0.467 214 I N 2.111 122.422 120.570 -0.432 0.000 2.545 214 I HA 0.613 4.772 4.170 -0.019 0.000 0.292 214 I C -0.480 175.598 176.117 -0.064 0.000 1.040 214 I CA -0.604 60.466 61.300 -0.383 0.000 1.068 214 I CB 1.971 39.774 38.000 -0.328 0.000 1.251 214 I HN 0.797 nan 8.210 nan 0.000 0.424 215 S N 3.747 119.420 115.700 -0.046 0.000 2.671 215 S HA 0.412 4.871 4.470 -0.019 0.000 0.277 215 S C -1.173 173.447 174.600 0.034 0.000 1.165 215 S CA -0.887 57.350 58.200 0.062 0.000 0.822 215 S CB 1.498 64.811 63.200 0.188 0.000 1.150 215 S HN 0.763 nan 8.310 nan 0.000 0.479 216 N N 1.450 120.176 118.700 0.043 0.000 2.344 216 N HA 0.025 4.754 4.740 -0.019 0.000 0.236 216 N C 1.236 176.758 175.510 0.019 0.000 1.279 216 N CA -0.006 53.066 53.050 0.038 0.000 0.882 216 N CB 0.191 38.698 38.487 0.033 0.000 1.110 216 N HN 0.637 nan 8.380 nan 0.000 0.436 217 I N -0.237 120.339 120.570 0.010 0.000 2.361 217 I HA -0.264 3.895 4.170 -0.019 0.000 0.251 217 I C 1.193 177.280 176.117 -0.050 0.000 1.133 217 I CA 1.404 62.690 61.300 -0.023 0.000 1.413 217 I CB -0.376 37.598 38.000 -0.044 0.000 1.073 217 I HN 0.610 nan 8.210 nan 0.000 0.424 218 D N -0.064 120.311 120.400 -0.041 0.000 2.358 218 D HA -0.011 4.618 4.640 -0.019 0.000 0.224 218 D C 0.748 177.026 176.300 -0.036 0.000 1.123 218 D CA -0.078 53.892 54.000 -0.050 0.000 0.833 218 D CB -0.247 40.523 40.800 -0.050 0.000 0.946 218 D HN 0.009 nan 8.370 nan 0.000 0.505 219 S N -0.328 115.362 115.700 -0.016 0.000 2.549 219 S HA 0.273 4.732 4.470 -0.019 0.000 0.286 219 S C -0.069 174.514 174.600 -0.029 0.000 1.314 219 S CA -0.290 57.902 58.200 -0.013 0.000 1.062 219 S CB 0.520 63.747 63.200 0.044 0.000 0.865 219 S HN 0.227 nan 8.310 nan 0.000 0.498 220 S N 3.198 118.858 115.700 -0.067 0.000 2.599 220 S HA 0.538 4.997 4.470 -0.019 0.000 0.287 220 S C -0.380 174.143 174.600 -0.128 0.000 1.105 220 S CA -0.899 57.254 58.200 -0.079 0.000 0.899 220 S CB 0.676 63.836 63.200 -0.067 0.000 1.100 220 S HN 0.737 nan 8.310 nan 0.000 0.482 221 I N 3.844 124.335 120.570 -0.131 0.000 2.752 221 I HA 0.098 4.257 4.170 -0.019 0.000 0.286 221 I C -2.031 174.010 176.117 -0.127 0.000 1.180 221 I CA -1.074 60.131 61.300 -0.158 0.000 1.404 221 I CB -0.093 37.828 38.000 -0.131 0.000 1.389 221 I HN 0.414 nan 8.210 nan 0.000 0.549 222 P HA 0.036 nan 4.420 nan 0.000 0.268 222 P C -0.404 176.852 177.300 -0.073 0.000 1.205 222 P CA -0.084 62.958 63.100 -0.096 0.000 0.771 222 P CB 0.446 32.089 31.700 -0.094 0.000 0.858 223 S N 2.066 117.734 115.700 -0.054 0.000 2.563 223 S HA 0.280 4.739 4.470 -0.019 0.000 0.294 223 S C 1.579 176.155 174.600 -0.039 0.000 1.279 223 S CA 1.041 59.215 58.200 -0.044 0.000 1.069 223 S CB -0.605 62.574 63.200 -0.035 0.000 0.828 223 S HN 0.929 nan 8.310 nan 0.000 0.497 224 G N 2.341 111.116 108.800 -0.041 0.000 2.162 224 G HA2 -0.327 3.622 3.960 -0.019 0.000 0.260 224 G HA3 -0.327 3.622 3.960 -0.019 0.000 0.260 224 G C 0.653 175.532 174.900 -0.035 0.000 0.976 224 G CA 0.412 45.491 45.100 -0.036 0.000 0.655 224 G HN 1.164 nan 8.290 nan 0.000 0.533 225 S N 0.354 116.026 115.700 -0.047 0.000 2.851 225 S HA 0.349 4.808 4.470 -0.019 0.000 0.227 225 S C 1.275 175.842 174.600 -0.056 0.000 0.958 225 S CA 0.942 59.113 58.200 -0.048 0.000 0.990 225 S CB -0.496 62.655 63.200 -0.082 0.000 0.790 225 S HN 1.539 nan 8.310 nan 0.000 0.509 226 T N -1.474 113.048 114.554 -0.052 0.000 2.680 226 T HA 0.538 4.877 4.350 -0.019 0.000 0.314 226 T C 1.323 176.000 174.700 -0.039 0.000 1.045 226 T CA 0.003 62.072 62.100 -0.052 0.000 1.025 226 T CB -0.242 68.592 68.868 -0.056 0.000 1.000 226 T HN 1.326 nan 8.240 nan 0.000 0.535 227 G N 1.684 110.459 108.800 -0.041 0.000 2.550 227 G HA2 -0.354 3.595 3.960 -0.019 0.000 0.277 227 G HA3 -0.354 3.595 3.960 -0.019 0.000 0.277 227 G C 0.732 175.637 174.900 0.008 0.000 1.190 227 G CA 0.599 45.678 45.100 -0.036 0.000 0.971 227 G HN 1.216 nan 8.290 nan 0.000 0.559 228 R N 0.739 121.259 120.500 0.034 0.000 2.328 228 R HA 0.232 4.561 4.340 -0.019 0.000 0.207 228 R C 2.164 178.513 176.300 0.082 0.000 1.056 228 R CA 1.487 57.637 56.100 0.084 0.000 1.016 228 R CB -0.287 30.074 30.300 0.102 0.000 0.872 228 R HN 0.478 nan 8.270 nan 0.000 0.471 229 L N 0.789 122.049 121.223 0.062 0.000 2.567 229 L HA 0.189 4.518 4.340 -0.019 0.000 0.225 229 L C 0.693 177.602 176.870 0.065 0.000 1.119 229 L CA 0.043 54.941 54.840 0.096 0.000 0.871 229 L CB -0.179 41.923 42.059 0.072 0.000 1.036 229 L HN 0.187 nan 8.230 nan 0.000 0.459 230 L N 0.539 121.770 121.223 0.013 0.000 4.179 230 L HA -0.297 4.032 4.340 -0.019 0.000 0.418 230 L C 1.136 177.927 176.870 -0.131 0.000 1.168 230 L CA 0.369 55.189 54.840 -0.034 0.000 0.972 230 L CB -2.324 39.737 42.059 0.003 0.000 2.005 230 L HN 0.539 nan 8.230 nan 0.000 0.935 231 G N -2.004 106.708 108.800 -0.147 0.000 2.162 231 G HA2 -0.327 3.622 3.960 -0.019 0.000 0.260 231 G HA3 -0.327 3.622 3.960 -0.019 0.000 0.260 231 G C 0.438 175.103 174.900 -0.392 0.000 0.976 231 G CA 0.409 45.367 45.100 -0.236 0.000 0.655 231 G HN 0.241 nan 8.290 nan 0.000 0.533 232 L N -1.745 119.234 121.223 -0.406 0.000 2.526 232 L HA 0.596 4.925 4.340 -0.019 0.000 0.210 232 L C 0.714 177.088 176.870 -0.828 0.000 1.048 232 L CA 0.615 55.013 54.840 -0.738 0.000 0.852 232 L CB -0.265 41.319 42.059 -0.792 0.000 1.128 232 L HN 0.167 nan 8.230 nan 0.000 0.482 233 F N 0.249 120.118 119.950 -0.135 0.000 2.522 233 F HA 0.450 4.965 4.527 -0.019 0.000 0.324 233 F C -1.427 174.328 175.800 -0.074 0.000 1.077 233 F CA -1.924 56.023 58.000 -0.089 0.000 0.944 233 F CB 0.973 39.936 39.000 -0.061 0.000 1.175 233 F HN -0.186 nan 8.300 nan 0.000 0.468 234 P HA 0.042 nan 4.420 nan 0.000 0.235 234 P C -0.859 176.474 177.300 0.054 0.000 1.177 234 P CA 0.930 64.060 63.100 0.049 0.000 0.785 234 P CB 0.211 31.930 31.700 0.032 0.000 0.885 235 D N -2.310 118.141 120.400 0.085 0.000 2.692 235 D HA 0.431 5.060 4.640 -0.019 0.000 0.303 235 D C -0.463 175.848 176.300 0.017 0.000 1.278 235 D CA -0.955 53.068 54.000 0.038 0.000 0.852 235 D CB -0.059 40.751 40.800 0.018 0.000 1.375 235 D HN -0.188 nan 8.370 nan 0.000 0.453 236 A N -0.158 122.651 122.820 -0.018 0.000 2.460 236 A HA 0.239 4.548 4.320 -0.019 0.000 0.258 236 A C 0.253 177.781 177.584 -0.093 0.000 1.300 236 A CA -0.412 51.591 52.037 -0.057 0.000 0.913 236 A CB -0.953 18.028 19.000 -0.031 0.000 1.031 236 A HN 0.400 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.649 118.700 -0.084 0.000 1.763 237 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667